LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Si hcp

units           metal
boundary        p p p

atom_style      atomic
#lattice                custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
lattice         custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.7 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
Lattice spacing in x,y,z = 2.93093 5.0765173 4.982581
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.982581)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass            * 28.085

fix                     relax all box/relax aniso 0
thermo          1
minimize        0 0 10000 100000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 1 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.864 | 4.864 | 4.864 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -16.762227      0             -16.762227     -314547.95      74.135408    
         1   0             -16.765928      0             -16.765928     -313024.59      74.116882    
         2   0             -16.769609      0             -16.769609     -311500.27      74.098373    
         3   0             -16.773269      0             -16.773269     -309975.01      74.079883    
         4   0             -16.776908      0             -16.776908     -308448.82      74.061411    
         5   0             -16.780526      0             -16.780526     -306921.71      74.042957    
         6   0             -16.784123      0             -16.784123     -305393.7       74.024521    
         7   0             -16.787699      0             -16.787699     -303864.8       74.006104    
         8   0             -16.791255      0             -16.791255     -302335.03      73.987706    
         9   0             -16.79479       0             -16.79479      -300804.41      73.969326    
        10   0             -16.798304      0             -16.798304     -299272.94      73.950965    
        11   0             -16.801797      0             -16.801797     -297740.64      73.932623    
        12   0             -16.80527       0             -16.80527      -296207.52      73.9143      
        13   0             -16.808721      0             -16.808721     -294673.61      73.895996    
        14   0             -16.812152      0             -16.812152     -293138.91      73.877711    
        15   0             -16.815562      0             -16.815562     -291603.45      73.859446    
        16   0             -16.818952      0             -16.818952     -290067.23      73.8412      
        17   0             -16.822321      0             -16.822321     -288530.28      73.822974    
        18   0             -16.825669      0             -16.825669     -286992.6       73.804767    
        19   0             -16.828996      0             -16.828996     -285454.22      73.786581    
        20   0             -16.832302      0             -16.832302     -283915.16      73.768414    
        21   0             -16.835588      0             -16.835588     -282375.42      73.750267    
        22   0             -16.838853      0             -16.838853     -280835.03      73.732141    
        23   0             -16.842098      0             -16.842098     -279294         73.714034    
        24   0             -16.845322      0             -16.845322     -277752.35      73.695949    
        25   0             -16.848525      0             -16.848525     -276210.1       73.677884    
        26   0             -16.851708      0             -16.851708     -274667.26      73.659839    
        27   0             -16.854869      0             -16.854869     -273123.86      73.641815    
        28   0             -16.858011      0             -16.858011     -271579.9       73.623813    
        29   0             -16.861132      0             -16.861132     -270035.42      73.605831    
        30   0             -16.864232      0             -16.864232     -268490.42      73.587871    
        31   0             -16.867311      0             -16.867311     -266944.93      73.569932    
        32   0             -16.87037       0             -16.87037      -265398.97      73.552014    
        33   0             -16.873409      0             -16.873409     -263852.55      73.534118    
        34   0             -16.876427      0             -16.876427     -262305.69      73.516244    
        35   0             -16.879424      0             -16.879424     -260758.42      73.498392    
        36   0             -16.882401      0             -16.882401     -259210.75      73.480562    
        37   0             -16.885358      0             -16.885358     -257662.7       73.462754    
        38   0             -16.888294      0             -16.888294     -256114.3       73.444969    
        39   0             -16.891209      0             -16.891209     -254565.56      73.427206    
        40   0             -16.894105      0             -16.894105     -253016.51      73.409466    
        41   0             -16.896979      0             -16.896979     -251467.17      73.391749    
        42   0             -16.899834      0             -16.899834     -249917.56      73.374055    
        43   0             -16.902668      0             -16.902668     -248367.69      73.356384    
        44   0             -16.905481      0             -16.905481     -246817.6       73.338736    
        45   0             -16.908275      0             -16.908275     -245267.3       73.321112    
        46   0             -16.911048      0             -16.911048     -243716.82      73.303511    
        47   0             -16.9138        0             -16.9138       -242166.18      73.285935    
        48   0             -16.916533      0             -16.916533     -240615.4       73.268382    
        49   0             -16.919245      0             -16.919245     -239064.51      73.250854    
        50   0             -16.921937      0             -16.921937     -237513.53      73.23335     
        51   0             -16.924609      0             -16.924609     -235962.49      73.215871    
        52   0             -16.92726       0             -16.92726      -234411.41      73.198416    
        53   0             -16.929892      0             -16.929892     -232860.31      73.180987    
        54   0             -16.932503      0             -16.932503     -231309.21      73.163582    
        55   0             -16.935094      0             -16.935094     -229758.16      73.146203    
        56   0             -16.937665      0             -16.937665     -228207.16      73.12885     
        57   0             -16.940216      0             -16.940216     -226656.25      73.111522    
        58   0             -16.942747      0             -16.942747     -225105.46      73.09422     
        59   0             -16.945258      0             -16.945258     -223554.8       73.076944    
        60   0             -16.947749      0             -16.947749     -222004.31      73.059695    
        61   0             -16.95022       0             -16.95022      -220454.02      73.042472    
        62   0             -16.952671      0             -16.952671     -218903.95      73.025276    
        63   0             -16.955102      0             -16.955102     -217354.13      73.008107    
        64   0             -16.957513      0             -16.957513     -215804.59      72.990965    
        65   0             -16.959904      0             -16.959904     -214255.36      72.973851    
        66   0             -16.962276      0             -16.962276     -212706.47      72.956764    
        67   0             -16.964628      0             -16.964628     -211157.95      72.939705    
        68   0             -16.96696       0             -16.96696      -209609.83      72.922675    
        69   0             -16.969272      0             -16.969272     -208062.14      72.905673    
        70   0             -16.971564      0             -16.971564     -206514.91      72.888699    
        71   0             -16.973837      0             -16.973837     -204968.17      72.871754    
        72   0             -16.97609       0             -16.97609      -203421.96      72.854838    
        73   0             -16.978324      0             -16.978324     -201876.3       72.837952    
        74   0             -16.980538      0             -16.980538     -200331.24      72.821095    
        75   0             -16.982733      0             -16.982733     -198786.8       72.804269    
        76   0             -16.984908      0             -16.984908     -197243.02      72.787472    
        77   0             -16.987063      0             -16.987063     -195699.94      72.770706    
        78   0             -16.989199      0             -16.989199     -194157.58      72.75397     
        79   0             -16.991316      0             -16.991316     -192615.99      72.737265    
        80   0             -16.993413      0             -16.993413     -191075.19      72.720592    
        81   0             -16.995491      0             -16.995491     -189535.24      72.70395     
        82   0             -16.99755       0             -16.99755      -187996.16      72.68734     
        83   0             -16.99959       0             -16.99959      -186457.99      72.670762    
        84   0             -17.00161       0             -17.00161      -184920.77      72.654217    
        85   0             -17.003611      0             -17.003611     -183384.54      72.637704    
        86   0             -17.005593      0             -17.005593     -181849.34      72.621225    
        87   0             -17.007556      0             -17.007556     -180315.2       72.604778    
        88   0             -17.0095        0             -17.0095       -178782.18      72.588365    
        89   0             -17.011425      0             -17.011425     -177250.31      72.571987    
        90   0             -17.013331      0             -17.013331     -175719.63      72.555642    
        91   0             -17.015218      0             -17.015218     -174190.18      72.539333    
        92   0             -17.017086      0             -17.017086     -172662.02      72.523058    
        93   0             -17.018936      0             -17.018936     -171135.18      72.506819    
        94   0             -17.020766      0             -17.020766     -169609.7       72.490615    
        95   0             -17.022578      0             -17.022578     -168085.64      72.474447    
        96   0             -17.024372      0             -17.024372     -166563.03      72.458316    
        97   0             -17.026147      0             -17.026147     -165041.93      72.442222    
        98   0             -17.027903      0             -17.027903     -163522.38      72.426164    
        99   0             -17.02964       0             -17.02964      -162004.43      72.410145    
       100   0             -17.03136       0             -17.03136      -160488.14      72.394163    
       101   0             -17.03306       0             -17.03306      -158973.54      72.378219    
       102   0             -17.034743      0             -17.034743     -157460.69      72.362315    
       103   0             -17.036407      0             -17.036407     -155949.64      72.346449    
       104   0             -17.038053      0             -17.038053     -154440.45      72.330623    
       105   0             -17.039681      0             -17.039681     -152933.16      72.314837    
       106   0             -17.041291      0             -17.041291     -151427.83      72.299091    
       107   0             -17.042882      0             -17.042882     -149924.52      72.283386    
       108   0             -17.044456      0             -17.044456     -148423.27      72.267723    
       109   0             -17.046012      0             -17.046012     -146924.15      72.252101    
       110   0             -17.047549      0             -17.047549     -145427.22      72.236521    
       111   0             -17.049069      0             -17.049069     -143932.55      72.220984    
       112   0             -17.050572      0             -17.050572     -142440.22      72.205491    
       113   0             -17.052056      0             -17.052056     -140950.3       72.19004     
       114   0             -17.053523      0             -17.053523     -139462.86      72.174634    
       115   0             -17.054973      0             -17.054973     -137977.94      72.159273    
       116   0             -17.056405      0             -17.056405     -136495.62      72.143956    
       117   0             -17.05782       0             -17.05782      -135015.97      72.128686    
       118   0             -17.059217      0             -17.059217     -133539.04      72.113461    
       119   0             -17.060597      0             -17.060597     -132064.9       72.098283    
       120   0             -17.06196       0             -17.06196      -130593.62      72.083152    
       121   0             -17.063306      0             -17.063306     -129125.27      72.06807     
       122   0             -17.064634      0             -17.064634     -127659.91      72.053035    
       123   0             -17.065946      0             -17.065946     -126197.63      72.038049    
       124   0             -17.067241      0             -17.067241     -124738.49      72.023113    
       125   0             -17.068519      0             -17.068519     -123282.56      72.008227    
       126   0             -17.069781      0             -17.069781     -121829.92      71.993392    
       127   0             -17.071026      0             -17.071026     -120380.64      71.978608    
       128   0             -17.072254      0             -17.072254     -118934.81      71.963876    
       129   0             -17.073466      0             -17.073466     -117492.5       71.949197    
       130   0             -17.074661      0             -17.074661     -116053.78      71.934571    
       131   0             -17.075841      0             -17.075841     -114618.75      71.919999    
       132   0             -17.077004      0             -17.077004     -113187.47      71.905481    
       133   0             -17.078151      0             -17.078151     -111760.05      71.891019    
       134   0             -17.079282      0             -17.079282     -110336.55      71.876612    
       135   0             -17.080397      0             -17.080397     -108917.07      71.862262    
       136   0             -17.081496      0             -17.081496     -107501.7       71.84797     
       137   0             -17.08258       0             -17.08258      -106090.52      71.833735    
       138   0             -17.083647      0             -17.083647     -104683.62      71.81956     
       139   0             -17.0847        0             -17.0847       -103281.1       71.805444    
       140   0             -17.085737      0             -17.085737     -101883.05      71.791388    
       141   0             -17.086759      0             -17.086759     -100489.56      71.777393    
       142   0             -17.087765      0             -17.087765     -99100.741      71.763461    
       143   0             -17.088757      0             -17.088757     -97716.679      71.749591    
       144   0             -17.089733      0             -17.089733     -96337.477      71.735784    
       145   0             -17.090695      0             -17.090695     -94963.236      71.722042    
       146   0             -17.091642      0             -17.091642     -93594.06       71.708365    
       147   0             -17.092574      0             -17.092574     -92230.053      71.694754    
       148   0             -17.093491      0             -17.093491     -90871.322      71.68121     
       149   0             -17.094395      0             -17.094395     -89517.976      71.667734    
       150   0             -17.095284      0             -17.095284     -88170.122      71.654327    
       151   0             -17.096159      0             -17.096159     -86827.875      71.640989    
       152   0             -17.097019      0             -17.097019     -85491.345      71.627722    
       153   0             -17.097866      0             -17.097866     -84160.649      71.614526    
       154   0             -17.098699      0             -17.098699     -82835.907      71.601403    
       155   0             -17.099519      0             -17.099519     -81517.242      71.588353    
       156   0             -17.100325      0             -17.100325     -80204.773      71.575377    
       157   0             -17.101117      0             -17.101117     -78898.623      71.562477    
       158   0             -17.101896      0             -17.101896     -77598.914      71.549654    
       159   0             -17.102662      0             -17.102662     -76305.772      71.536908    
       160   0             -17.103415      0             -17.103415     -75019.324      71.52424     
       161   0             -17.104156      0             -17.104156     -73739.699      71.511652    
       162   0             -17.104883      0             -17.104883     -72467.027      71.499145    
       163   0             -17.105598      0             -17.105598     -71201.441      71.486719    
       164   0             -17.106301      0             -17.106301     -69943.075      71.474376    
       165   0             -17.106991      0             -17.106991     -68692.064      71.462118    
       166   0             -17.107669      0             -17.107669     -67448.547      71.449944    
       167   0             -17.108335      0             -17.108335     -66212.663      71.437856    
       168   0             -17.10899       0             -17.10899      -64984.552      71.425856    
       169   0             -17.109632      0             -17.109632     -63764.359      71.413945    
       170   0             -17.110264      0             -17.110264     -62552.227      71.402124    
       171   0             -17.110884      0             -17.110884     -61348.302      71.390393    
       172   0             -17.111492      0             -17.111492     -60152.733      71.378755    
       173   0             -17.11209       0             -17.11209      -58965.668      71.36721     
       174   0             -17.112677      0             -17.112677     -57787.258      71.355759    
       175   0             -17.113253      0             -17.113253     -56617.656      71.344405    
       176   0             -17.113818      0             -17.113818     -55457.015      71.333148    
       177   0             -17.114373      0             -17.114373     -54305.49       71.32199     
       178   0             -17.114919      0             -17.114919     -53163.237      71.310931    
       179   0             -17.115454      0             -17.115454     -52030.414      71.299973    
       180   0             -17.115979      0             -17.115979     -50907.179      71.289118    
       181   0             -17.116494      0             -17.116494     -49793.691      71.278366    
       182   0             -17.117         0             -17.117        -48690.111      71.267719    
       183   0             -17.117497      0             -17.117497     -47596.599      71.257179    
       184   0             -17.117985      0             -17.117985     -46513.318      71.246746    
       185   0             -17.118463      0             -17.118463     -45440.429      71.236423    
       186   0             -17.118933      0             -17.118933     -44378.096      71.226209    
       187   0             -17.119395      0             -17.119395     -43326.48       71.216108    
       188   0             -17.119848      0             -17.119848     -42285.745      71.206119    
       189   0             -17.120292      0             -17.120292     -41256.053      71.196244    
       190   0             -17.120729      0             -17.120729     -40237.567      71.186485    
       191   0             -17.121158      0             -17.121158     -39230.448      71.176843    
       192   0             -17.121579      0             -17.121579     -38234.858      71.16732     
       193   0             -17.121993      0             -17.121993     -37250.957      71.157916    
       194   0             -17.1224        0             -17.1224       -36278.905      71.148632    
       195   0             -17.122799      0             -17.122799     -35318.858      71.139471    
       196   0             -17.123192      0             -17.123192     -34370.973      71.130433    
       197   0             -17.123578      0             -17.123578     -33435.405      71.12152     
       198   0             -17.123957      0             -17.123957     -32512.305      71.112733    
       199   0             -17.12433       0             -17.12433      -31601.822      71.104072    
       200   0             -17.124697      0             -17.124697     -30704.104      71.09554     
       201   0             -17.125058      0             -17.125058     -29819.294      71.087137    
       202   0             -17.125414      0             -17.125414     -28947.532      71.078864    
       203   0             -17.125763      0             -17.125763     -28088.955      71.070723    
       204   0             -17.126108      0             -17.126108     -27243.695      71.062715    
       205   0             -17.126447      0             -17.126447     -26411.881      71.05484     
       206   0             -17.126781      0             -17.126781     -25593.635      71.047099    
       207   0             -17.12711       0             -17.12711      -24789.075      71.039494    
       208   0             -17.127435      0             -17.127435     -23998.314      71.032024    
       209   0             -17.127755      0             -17.127755     -23221.458      71.024692    
       210   0             -17.128071      0             -17.128071     -22458.608      71.017498    
       211   0             -17.128383      0             -17.128383     -21709.856      71.010442    
       212   0             -17.128691      0             -17.128691     -20975.29       71.003524    
       213   0             -17.128995      0             -17.128995     -20254.989      70.996747    
       214   0             -17.129296      0             -17.129296     -19549.023      70.990109    
       215   0             -17.129593      0             -17.129593     -18857.455      70.983612    
       216   0             -17.129886      0             -17.129886     -18180.34       70.977255    
       217   0             -17.130177      0             -17.130177     -17517.723      70.971039    
       218   0             -17.130465      0             -17.130465     -16869.64       70.964964    
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       704   0             -17.171832      0             -17.171832      438.33593      70.73354     
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      1179   0             -17.37771       0             -17.37771       280.8641       69.285549    
      1180   0             -17.378444      0             -17.378444     -1596.8011      69.295585    
      1181   0             -17.37866       0             -17.37866      -80.684335      69.278588    
      1182   0             -17.379371      0             -17.379371     -479.8167       69.274548    
      1183   0             -17.379787      0             -17.379787      243.47972      69.262883    
      1184   0             -17.380584      0             -17.380584     -1748.3461      69.273099    
      1185   0             -17.380766      0             -17.380766     -103.03613      69.255178    
      1186   0             -17.381444      0             -17.381444     -401.13529      69.250308    
      1187   0             -17.381885      0             -17.381885      211.63379      69.239288    
      1188   0             -17.382684      0             -17.382684     -1747.689       69.248914    
      1189   0             -17.382872      0             -17.382872     -135.47857      69.231164    
      1190   0             -17.383508      0             -17.383508     -292.91552      69.2252      
      1191   0             -17.384         0             -17.384         101.86567      69.215519    
      1192   0             -17.384958      0             -17.384958     -1681.5077      69.221222    
      1193   0             -17.385138      0             -17.385138     -47.41324       69.203267    
      1194   0             -17.385875      0             -17.385875     -636.23236      69.199965    
      1195   0             -17.386189      0             -17.386189      434.56618      69.185689    
      1196   0             -17.38664       0             -17.38664      -1492.9053      69.198761    
      1197   0             -17.38683       0             -17.38683       84.598735      69.181128    
      1198   0             -17.387753      0             -17.387753     -1520.6105      69.185006    
      1199   0             -17.387927      0             -17.387927      113.12037      69.166971    
      1200   0             -17.38868       0             -17.38868      -1527.5856      69.173179    
      1201   0             -17.388849      0             -17.388849      119.42917      69.155027    
      1202   0             -17.389609      0             -17.389609     -1453.6597      69.160318    
      1203   0             -17.389777      0             -17.389777      188.17889      69.142169    
      1204   0             -17.390392      0             -17.390392     -1446.5012      69.149811    
      1205   0             -17.390558      0             -17.390558      200.42766      69.131602    
      1206   0             -17.391133      0             -17.391133     -1424.8614      69.139566    
      1207   0             -17.391296      0             -17.391296      227.81599      69.121294    
      1208   0             -17.391819      0             -17.391819     -1406.6264      69.129942    
      1209   0             -17.391979      0             -17.391979      250.77835      69.111614    
      1210   0             -17.392461      0             -17.392461     -1389.0689      69.120776    
      1211   0             -17.392619      0             -17.392619      273.19119      69.102393    
      1212   0             -17.393065      0             -17.393065     -1372.2276      69.112014    
      1213   0             -17.393221      0             -17.393221      294.7273       69.093578    
      1214   0             -17.393636      0             -17.393636     -1356.0048      69.103604    
      1215   0             -17.393773      0             -17.393773      381.09301      69.084705    
      1216   0             -17.394128      0             -17.394128     -1321.3044      69.096046    
      1217   0             -17.394281      0             -17.394281      342.11251      69.077587    
      1218   0             -17.394641      0             -17.394641     -1326.4212      69.088442    
      1219   0             -17.394789      0             -17.394789      352.47819      69.069865    
      1220   0             -17.395133      0             -17.395133     -1312.131       69.080846    
      1221   0             -17.395279      0             -17.395279      372.23942      69.062212    
      1222   0             -17.395603      0             -17.395603     -1297.2795      69.073478    
      1223   0             -17.395747      0             -17.395747      391.09066      69.054798    
      1224   0             -17.396052      0             -17.396052     -1283.012       69.066323    
      1225   0             -17.396193      0             -17.396193      409.34486      69.047596    
      1226   0             -17.396482      0             -17.396482     -1269.0679      69.059358    
      1227   0             -17.396621      0             -17.396621      427.18791      69.040586    
      1228   0             -17.396895      0             -17.396895     -1255.3887      69.052568    
      1229   0             -17.397031      0             -17.397031      432.61946      69.033885    
      1230   0             -17.397254      0             -17.397254     -1323.3427      69.047351    
      1231   0             -17.397383      0             -17.397383      368.92999      69.028718    
      1232   0             -17.397663      0             -17.397663     -1256.7621      69.039909    
      1233   0             -17.397788      0             -17.397788      423.64843      69.021395    
      1234   0             -17.39804       0             -17.39804      -1236.0092      69.033331    
      1235   0             -17.398164      0             -17.398164      429.85295      69.014944    
      1236   0             -17.398405      0             -17.398405     -1229.3915      69.026988    
      1237   0             -17.398526      0             -17.398526      428.71765      69.008698    
      1238   0             -17.39876       0             -17.39876      -1224.1197      69.020739    
      1239   0             -17.398877      0             -17.398877      427.48615      69.002539    
      1240   0             -17.399104      0             -17.399104     -1218.8967      69.014572    
      1241   0             -17.399217      0             -17.399217      426.49511      68.996458    
      1242   0             -17.399437      0             -17.399437     -1213.7952      69.008487    
      1243   0             -17.399547      0             -17.399547      425.62494      68.990456    
      1244   0             -17.399761      0             -17.399761     -1208.8468      69.002482    
      1245   0             -17.399847      0             -17.399847      499.86902      68.984167    
      1246   0             -17.40004       0             -17.40004      -1170.2964      68.996882    
      1247   0             -17.400147      0             -17.400147      445.30128      68.979065    
      1248   0             -17.400342      0             -17.400342     -1197.0175      68.991393    
      1249   0             -17.400443      0             -17.400443      423.3821       68.973599    
      1250   0             -17.400639      0             -17.400639     -1196.3401      68.985634    
      1251   0             -17.400736      0             -17.400736      422.28838      68.967895    
      1252   0             -17.400926      0             -17.400926     -1191.1416      68.979909    
      1253   0             -17.40102       0             -17.40102       422.52099      68.96224     
      1254   0             -17.401204      0             -17.401204     -1186.5612      68.974263    
      1255   0             -17.401295      0             -17.401295      422.16598      68.956662    
      1256   0             -17.401474      0             -17.401474     -1182.2744      68.968687    
      1257   0             -17.401562      0             -17.401562      421.77293      68.951151    
      1258   0             -17.401735      0             -17.401735     -1178.0482      68.963177    
      1259   0             -17.40182       0             -17.40182       421.4521       68.945704    
      1260   0             -17.401949      0             -17.401949     -1306.4062      68.959855    
      1261   0             -17.40203       0             -17.40203       306.64702      68.942335    
      1262   0             -17.402223      0             -17.402223     -1178.5486      68.952667    
      1263   0             -17.402299      0             -17.402299      431.27409      68.935201    
      1264   0             -17.402457      0             -17.402457     -1157.5378      68.947256    
      1265   0             -17.402534      0             -17.402534      426.78646      68.929973    
      1266   0             -17.402686      0             -17.402686     -1160.9913      68.942077    
      1267   0             -17.402761      0             -17.402761      420.13667      68.924845    
      1268   0             -17.402909      0             -17.402909     -1158.0441      68.936863    
      1269   0             -17.402982      0             -17.402982      420.07311      68.91968     
      1270   0             -17.403126      0             -17.403126     -1153.34        68.931684    
      1271   0             -17.403196      0             -17.403196      420.40127      68.914558    
      1272   0             -17.403335      0             -17.403335     -1148.9393      68.92656     
      1273   0             -17.403403      0             -17.403403      420.30491      68.909489    
      1274   0             -17.403537      0             -17.403537     -1144.571       68.921481    
      1275   0             -17.403583      0             -17.403583      556.12277      68.903622    
      1276   0             -17.403701      0             -17.403701     -1067.5511      68.916562    
      1277   0             -17.403768      0             -17.403768      465.22689      68.899772    
      1278   0             -17.403886      0             -17.403886     -1135.8856      68.912416    
      1279   0             -17.40395       0             -17.40395       408.97114      68.895575    
      1280   0             -17.404073      0             -17.404073     -1139.1741      68.907467    
      1281   0             -17.404133      0             -17.404133      414.95653      68.890592    
      1282   0             -17.404252      0             -17.404252     -1126.3633      68.902435    
      1283   0             -17.40431       0             -17.40431       421.22862      68.885627    
      1284   0             -17.404425      0             -17.404425     -1120.0637      68.897523    
      1285   0             -17.404481      0             -17.404481      420.34374      68.880785    
      1286   0             -17.404591      0             -17.404591     -1115.3935      68.89265     
      1287   0             -17.404646      0             -17.404646      419.33761      68.875972    
      1288   0             -17.404753      0             -17.404753     -1109.5289      68.887785    
      1289   0             -17.404806      0             -17.404806      419.22299      68.87117     
      1290   0             -17.404867      0             -17.404867     -1355.1319      68.88667     
      1291   0             -17.404921      0             -17.404921      170.10759      68.870095    
      1292   0             -17.405063      0             -17.405063     -1073.8914      68.877795    
      1293   0             -17.405105      0             -17.405105      511.38859      68.860842    
      1294   0             -17.405199      0             -17.405199     -1021.706       68.872856    
      1295   0             -17.405248      0             -17.405248      463.20491      68.856602    
      1296   0             -17.405335      0             -17.405335     -1080.4205      68.868818    
      1297   0             -17.405383      0             -17.405383      399.82341      68.852617    
      1298   0             -17.405473      0             -17.405473     -1088.6521      68.86408     
      1299   0             -17.405518      0             -17.405518      404.67688      68.847811    
      1300   0             -17.405606      0             -17.405606     -1062.0236      68.859014    
      1301   0             -17.405649      0             -17.405649      421.37176      68.842836    
      1302   0             -17.405733      0             -17.405733     -1044.1621      68.854081    
      1303   0             -17.405775      0             -17.405775      420.49421      68.838056    
      1304   0             -17.405855      0             -17.405855     -1035.7682      68.849225    
      1305   0             -17.405875      0             -17.405875      702.20418      68.831305    
      1306   0             -17.405956      0             -17.405956     -731.96182      68.842209    
      1307   0             -17.405994      0             -17.405994      688.42859      68.826545    
      1308   0             -17.406054      0             -17.406054     -903.08515      68.839733    
      1309   0             -17.4061        0             -17.4061        392.51615      68.824972    
      1310   0             -17.406163      0             -17.406163     -1104.2017      68.836867    
      1311   0             -17.406203      0             -17.406203      268.97835      68.821576    
      1312   0             -17.406278      0             -17.406278     -1046.2213      68.830967    
      1313   0             -17.406311      0             -17.406311      404.61962      68.815144    
      1314   0             -17.406383      0             -17.406383     -892.81064      68.824346    
      1315   0             -17.406415      0             -17.406415      494.83523      68.809006    
      1316   0             -17.40648       0             -17.40648      -840.86037      68.818807    
      1317   0             -17.406513      0             -17.406513      459.21051      68.804131    
      1318   0             -17.406572      0             -17.406572     -885.29336      68.81412     
      1319   0             -17.406606      0             -17.406606      354.6          68.799914    
      1320   0             -17.40662       0             -17.40662      -1510.4603      68.817202    
      1321   0             -17.406677      0             -17.406677     -809.60918      68.807046    
      1322   0             -17.406685      0             -17.406685      749.93707      68.791071    
      1323   0             -17.406762      0             -17.406762      687.25353      68.786612    
      1324   0             -17.406768      0             -17.406768     -731.11906      68.80028     
      1325   0             -17.406833      0             -17.406833     -669.81261      68.794997    
      1326   0             -17.406838      0             -17.406838      617.84946      68.781799    
      1327   0             -17.406899      0             -17.406899      556.15072      68.777506    
      1328   0             -17.406903      0             -17.406903     -595.46452      68.788615    
      1329   0             -17.406954      0             -17.406954     -536.13778      68.783505    
      1330   0             -17.406957      0             -17.406957      489.40244      68.772989    
      1331   0             -17.407005      0             -17.407005      428.23147      68.768838    
      1332   0             -17.407007      0             -17.407007     -466.09629      68.77747     
      1333   0             -17.407044      0             -17.407044     -404.42724      68.772529    
      1334   0             -17.407046      0             -17.407046      381.93809      68.764471    
      1335   0             -17.407048      0             -17.407048     -391.93676      68.771964    
      1336   0             -17.40708       0             -17.40708      -290.17988      68.766564    
      1337   0             -17.407083      0             -17.407083      589.86283      68.757341    
      1338   0             -17.407088      0             -17.407088      487.40761      68.757503    
      1339   0             -17.40709       0             -17.40709      -219.15821      68.764427    
      1340   0             -17.407101      0             -17.407101     -123.21387      68.761565    
      1341   0             -17.407107      0             -17.407107      549.54517      68.753914    
      1342   0             -17.407112      0             -17.407112     -54.298047      68.759033    
      1343   0             -17.40713       0             -17.40713       317.21991      68.751663    
      1344   0             -17.407133      0             -17.407133     -654.35854      68.760414    
      1345   0             -17.407135      0             -17.407135     -1410.5851      68.766083    
      1346   0             -17.407148      0             -17.407148     -943.14276      68.758224    
      1347   0             -17.407151      0             -17.407151      29.357418      68.748484    
      1348   0             -17.407152      0             -17.407152     -7.5611177      68.748498    
      1349   0             -17.40716       0             -17.40716       12.047995      68.744476    
      1350   0             -17.40716       0             -17.40716      -114.99281      68.745494    
      1351   0             -17.40716       0             -17.40716       58.292663      68.743623    
      1352   0             -17.407164      0             -17.407164     -0.0039083616   68.738988    
      1353   0             -17.407164      0             -17.407164      3.7597625      68.739476    
      1354   0             -17.407164      0             -17.407164     -0.27935713     68.739517    
      1355   0             -17.407164      0             -17.407164     -0.0025003775   68.739515    
      1356   0             -17.407164      0             -17.407164      0.035420662    68.739514    
      1357   0             -17.407164      0             -17.407164     -0.0012055293   68.739514    
      1358   0             -17.407164      0             -17.407164      0.00010604666  68.739514    
      1359   0             -17.407164      0             -17.407164      0.00014373194  68.739514    
      1360   0             -17.407164      0             -17.407164     -1.9445639e-07  68.739514    
      1361   0             -17.407164      0             -17.407164      4.2739214e-08  68.739514    
      1362   0             -17.407164      0             -17.407164      3.3994737e-07  68.739514    
      1363   0             -17.407164      0             -17.407164      3.3994737e-07  68.739514    
Loop time of 0.10075 on 4 procs for 1363 steps with 4 atoms

97.6% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = linesearch alpha is zero
  Energy initial, next-to-last, final = 
     -16.7622269576344  -17.4071637400335  -17.4071637400335
  Force two-norm initial, final = 25.461198 2.6317686e-09
  Force max component initial, final = 17.471035 2.1004698e-09
  Final line search alpha, max atom move = 0.5 1.0502349e-09
  Iterations, force evaluations = 1363 1432

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.029396   | 0.030078   | 0.030836   |   0.4 | 29.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01925    | 0.020056   | 0.020717   |   0.5 | 19.91
Output  | 0.014407   | 0.016235   | 0.019321   |   1.6 | 16.11
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.03438    |            |       | 34.13

Nlocal:              1 ave           1 max           1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            230 ave         230 max         230 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:             28 ave          28 max          28 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:           56 ave          56 max          56 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224
Ave neighs/atom = 56
Neighbor list builds = 0
Dangerous builds = 0

variable        cohesive_energy equal pe/atoms
variable        lattice_parameter equal lx
variable        c_to_a equal lz/lx
variable        atmVol equal vol/atoms
run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.739 | 3.739 | 3.739 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
      1363   0             -17.407164      0             -17.407164      3.398773e-07   68.739514    
Loop time of 2.618e-06 on 4 procs for 0 steps with 4 atoms

124.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 2.618e-06  |            |       |100.00

Nlocal:              1 ave           1 max           1 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:            230 ave         230 max         230 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:             32 ave          36 max          28 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs:           64 ave          64 max          64 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 256
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.35179093500837 eV/atom
print           "Reference cohesive energy:  -4.352 eV/atom"
Reference cohesive energy:  -4.352 eV/atom
print           "Calculated lattice parameter: ${lattice_parameter} A"
Calculated lattice parameter: 2.73621887141886 A
print           "Reference lattice parameter:  2.736 A"
Reference lattice parameter:  2.736 A
print           "Atomic volume                 ${atmVol} A^3"
Atomic volume                 17.1848785131775 A^3
print           "c/a ratio:                    ${c_to_a}"
c/a ratio:                    1.73054348005468
print           "Reference c/a ratio:          1.633"
Reference c/a ratio:          1.633
print           "===================================================="
====================================================

#dump           1 all custom 1 hcp.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
